methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate

C12H14FNO4S — CID 63162524

IUPACmethyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14FNO4S/c1-18-12(15)10-3-2-8(13)6-11(10)14-9-4-5-19(16,17)7-9/h2-3,6,9,14H,4-5,7H2,1H3
InChIKeyGEPQTMROQVZYQT-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.21
Rot. Bonds3

About methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate

methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate (PubChem CID 63162524) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate
PubChem CID63162524
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Namemethyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14FNO4S/c1-18-12(15)10-3-2-8(13)6-11(10)14-9-4-5-19(16,17)7-9/h2-3,6,9,14H,4-5,7H2,1H3
InChIKeyGEPQTMROQVZYQT-UHFFFAOYSA-N
XLogP1.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63911640
methyl 4-fluoro-2-[(4-propan-2-ylcyclohexyl)amino]benzoate
CID 63446386
N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 107633424
methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate
CID 79834485
tert-butyl N-[2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate
CID 107240873
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63924580
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate
CID 43715483
methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate
CID 61307479
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975363

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate (CID 63162524) is methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate?
The InChIKey is GEPQTMROQVZYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-18-12(15)10-3-2-8(13)6-11(10)14-9-4-5-19(16,17)7-9/h2-3,6,9,14H,4-5,7H2,1H3.
What are the key properties of methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate?
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate has a molecular weight of 287.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate is sourced from PubChem (CID 63162524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).